benzyl (2R,6S)-2-methyl-6-nonyl-4-oxopiperidine-1-carboxylate

C23H35NO3 — CID 71613008

IUPACbenzyl (2R,6S)-2-methyl-6-nonyl-4-oxopiperidine-1-carboxylate
SMILESCCCCCCCCC[C@H]1CC(=O)C[C@@H](C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C23H35NO3/c1-3-4-5-6-7-8-12-15-21-17-22(25)16-19(2)24(21)23(26)27-18-20-13-10-9-11-14-20/h9-11,13-14,19,21H,3-8,12,15-18H2,1-2H3/t19-,21+/m1/s1
InChIKeyKVXJMHLLKNSFSJ-CTNGQTDRSA-N
MW373.54 g/mol
LogP5.89
Rot. Bonds10

About benzyl (2R,6S)-2-methyl-6-nonyl-4-oxopiperidine-1-carboxylate

benzyl (2R,6S)-2-methyl-6-nonyl-4-oxopiperidine-1-carboxylate (PubChem CID 71613008) has the molecular formula C23H35NO3 and a molecular weight of 373.54 g/mol. Its IUPAC name is benzyl (2R,6S)-2-methyl-6-nonyl-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,6S)-2-methyl-6-nonyl-4-oxopiperidine-1-carboxylate
PubChem CID71613008
Molecular FormulaC23H35NO3
Molecular Weight373.54 g/mol
Exact Mass373.26
IUPAC Namebenzyl (2R,6S)-2-methyl-6-nonyl-4-oxopiperidine-1-carboxylate
SMILESCCCCCCCCC[C@H]1CC(=O)C[C@@H](C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C23H35NO3/c1-3-4-5-6-7-8-12-15-21-17-22(25)16-19(2)24(21)23(26)27-18-20-13-10-9-11-14-20/h9-11,13-14,19,21H,3-8,12,15-18H2,1-2H3/t19-,21+/m1/s1
InChIKeyKVXJMHLLKNSFSJ-CTNGQTDRSA-N
XLogP5.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.54
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,6S)-2-methyl-6-nonyl-4-oxopiperidine-1-carboxylate?
The IUPAC name of benzyl (2R,6S)-2-methyl-6-nonyl-4-oxopiperidine-1-carboxylate (CID 71613008) is benzyl (2R,6S)-2-methyl-6-nonyl-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,6S)-2-methyl-6-nonyl-4-oxopiperidine-1-carboxylate?
The canonical SMILES for benzyl (2R,6S)-2-methyl-6-nonyl-4-oxopiperidine-1-carboxylate is CCCCCCCCC[C@H]1CC(=O)C[C@@H](C)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,6S)-2-methyl-6-nonyl-4-oxopiperidine-1-carboxylate?
The InChIKey is KVXJMHLLKNSFSJ-CTNGQTDRSA-N. The full InChI is InChI=1S/C23H35NO3/c1-3-4-5-6-7-8-12-15-21-17-22(25)16-19(2)24(21)23(26)27-18-20-13-10-9-11-14-20/h9-11,13-14,19,21H,3-8,12,15-18H2,1-2H3/t19-,21+/m1/s1.
What are the key properties of benzyl (2R,6S)-2-methyl-6-nonyl-4-oxopiperidine-1-carboxylate?
benzyl (2R,6S)-2-methyl-6-nonyl-4-oxopiperidine-1-carboxylate has a molecular weight of 373.54 g/mol, XLogP of 5.89, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,6S)-2-methyl-6-nonyl-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 71613008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).